3-(imidazol-1-ylmethyl)benzonitrile

C11H9N3 — CID 24692916

IUPAC3-(imidazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C11H9N3/c12-7-10-2-1-3-11(6-10)8-14-5-4-13-9-14/h1-6,9H,8H2
InChIKeyBTCQQQUDIZILEJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.80
Rot. Bonds2

About 3-(imidazol-1-ylmethyl)benzonitrile

3-(imidazol-1-ylmethyl)benzonitrile (PubChem CID 24692916) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)benzonitrile
PubChem CID24692916
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name3-(imidazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C11H9N3/c12-7-10-2-1-3-11(6-10)8-14-5-4-13-9-14/h1-6,9H,8H2
InChIKeyBTCQQQUDIZILEJ-UHFFFAOYSA-N
XLogP1.80
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(imidazol-1-ylmethyl)benzonitrile (CID 24692916) is 3-(imidazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(imidazol-1-ylmethyl)benzonitrile is N#Cc1cccc(Cn2ccnc2)c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)benzonitrile?
The InChIKey is BTCQQQUDIZILEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c12-7-10-2-1-3-11(6-10)8-14-5-4-13-9-14/h1-6,9H,8H2.
What are the key properties of 3-(imidazol-1-ylmethyl)benzonitrile?
3-(imidazol-1-ylmethyl)benzonitrile has a molecular weight of 183.21 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 24692916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).